Hmdb loader

Showing metabocard for Mabioside C (HMDB0040653)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:12:58 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040653
Secondary Accession Numbers
  • HMDB40653
Metabolite Identification
Common NameMabioside C
DescriptionMabioside C belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Mabioside C.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040653 (Mabioside C)

  Mrv0541 02011303062D          

 57 63  0  0  0  0            999 V2000
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   -3.6496  -10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5062  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -11.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -10.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9135   -9.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
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 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
 13 57  1  1  0  0  0
M  END
Download

3D MOL for HMDB0040653 (Mabioside C)

HMDB0040653
     RDKit          3D
Mabioside C
120126  0  0  0  0  0  0  0  0999 V2000
   -8.4178   -2.6297    3.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -1.4808    3.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.7570    4.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9680   -0.2540    3.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1582    0.0684    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8306    0.8859    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2503    2.0867    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    2.1941    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460    3.1972    1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    1.0034    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    0.2735    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9269   -1.0332   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5191   -0.8214   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481   -0.5138   -2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.5501   -3.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -0.1759   -1.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6369   -1.4757   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672    0.9130   -0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2392    0.9403    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9200    1.0683   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    1.0064   -1.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5815    1.7802   -3.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1297   -0.1363   -1.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123    0.5893   -1.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.1442   -1.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0790    1.1232   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.5108    0.2509 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.6537    1.2625    2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0200   -0.2327    3.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8052    1.9343    4.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    1.7830    2.7878 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1409   -0.0447   -0.6957 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4928   -1.3587   -0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    0.1032   -2.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3172   -0.1609   -2.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0727   -1.4362   -2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6627    1.3852   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7045   -0.9178    4.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -2.0424    5.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3654    0.6084    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5939   -0.9273    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750    0.5364    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7677    1.0578    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3313   -1.7742    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9760   -1.3848   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -2.3412   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -1.8302   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.4524    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    1.9045   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    0.2485    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.9631    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -0.2319    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.4765    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    2.1847   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.8813   -3.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    2.8489   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.3776   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.2354   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    2.5341   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    0.2015    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.3742    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -0.9409   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.7269   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -0.3302    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    2.4894    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4128    0.5217    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833   -1.9504    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -1.1267    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9995   -0.3172    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -0.7606    5.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640    1.3580    4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4849    1.6665    3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730    2.6563    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0123    1.6947    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670    0.5628   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -1.8564   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -0.6016   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    1.6831   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.5426   -3.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -1.4248   -3.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.5376   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -1.1846   -4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.2751   -4.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -2.4954   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -2.5966   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -2.7050   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.8547   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -2.3037   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -1.2876   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -0.5084   -4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -1.6477   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    2.3866   -2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    1.0703   -4.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    1.6142   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
M  END
Download

3D SDF for HMDB0040653 (Mabioside C)

  Mrv0541 02011303062D          

 57 63  0  0  0  0            999 V2000
   -2.9351  -10.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496  -10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496  -11.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9351  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -11.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -10.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5062  -10.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062  -12.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -11.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -10.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7917   -9.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -9.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -9.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0772  -10.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678  -11.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721  -10.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300  -10.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -8.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -9.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -9.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -8.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2525   -8.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772  -11.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184  -12.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226  -12.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640  -12.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678  -11.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -8.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -9.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135   -9.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -9.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -8.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930  -12.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074  -12.6483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5074  -13.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7929  -13.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0785  -13.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0785  -12.6483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3640  -13.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930  -14.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219  -13.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2219  -12.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6508  -11.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -10.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0798  -11.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0798  -12.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3653  -12.6483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6508  -12.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9364  -12.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -13.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7943  -12.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7943  -10.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653  -10.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -8.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 19 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
  6 23  1  1  0  0  0
 10 24  1  1  0  0  0
 14 25  1  6  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  3 28  1  1  0  0  0
 15 29  2  0  0  0  0
 18 30  2  0  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 41 28  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  1  0  0  0
 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
 13 57  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0040653

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1

> <INCHI_KEY>
MRRXLUATSGZGMZ-BDLJIMIMSA-N

> <FORMULA>
C42H64O14

> <MOLECULAR_WEIGHT>
792.9492

> <EXACT_MASS>
792.429606756

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.85277029390468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.1097156560000005

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.441863734934177

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91636836705884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
199.37000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040653 (Mabioside C)

HMDB0040653
     RDKit          3D
Mabioside C
120126  0  0  0  0  0  0  0  0999 V2000
   -8.4178   -2.6297    3.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -1.4808    3.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.7570    4.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9680   -0.2540    3.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1582    0.0684    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8306    0.8859    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2503    2.0867    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    2.1941    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460    3.1972    1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    1.0034    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    0.2735    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9269   -1.0332   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5191   -0.8214   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2481   -0.5138   -2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.5501   -3.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -0.1759   -1.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6369   -1.4757   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672    0.9130   -0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2392    0.9403    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.7386    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    1.0683   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    1.0064   -1.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5815    1.7802   -3.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.6909   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.7362   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.1363   -1.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123    0.5893   -1.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.1442   -1.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0790    1.1232   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.5108    0.2509 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7492    1.5302    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    1.2625    2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724    0.8112    2.1023 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8259   -0.3927    2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112   -1.0467    2.9634 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5713   -1.6299    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0200   -0.2327    3.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2799   -0.7772    4.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6105    1.1878    3.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8052    1.9343    4.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    1.7830    2.7878 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7445    2.3285    1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -0.0447   -0.6957 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4928   -1.3587   -0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    0.1032   -2.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1096    1.3836   -2.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172   -0.1609   -2.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0727   -1.4362   -2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.7158   -2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.3853   -3.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -2.2474   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.4223   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -1.2252   -2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.7440   -2.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    0.3611   -2.1103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6627    1.3852   -2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4971   -2.4847    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0980   -3.5804    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4307   -2.7838    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045   -0.9178    4.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -2.0424    5.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676   -2.6127    3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654    0.6084    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5939   -0.9273    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9750    0.5364    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7677    1.0578    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3313   -1.7742    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9760   -1.3848   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -2.3412   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -1.8302   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -1.4524    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    1.9045   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    0.2485    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.9631    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -0.2319    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.4765    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    2.1847   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.8813   -3.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    2.8489   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.3776   -3.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.2354   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    2.5341   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    0.2015    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.3742    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -0.9409   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.7269   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -0.3302    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    2.4894    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    1.9456    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4128    0.5217    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833   -1.9504    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -1.1267    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8485   -2.7153    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209   -1.5622    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9995   -0.3172    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -0.7606    5.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640    1.3580    4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4849    1.6665    3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730    2.6563    3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0123    1.6947    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670    0.5628   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -1.8564   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -0.6016   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    1.6831   -3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.5426   -3.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -1.4248   -3.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.5376   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -1.1846   -4.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.2751   -4.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -2.4954   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -2.5966   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -2.7050   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.8547   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -2.3037   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -1.2876   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -0.5084   -4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -1.6477   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    2.3866   -2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    1.0703   -4.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    1.6142   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0040653 (Mabioside C)

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0      -5.479 -19.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.813 -20.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.813 -22.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.479 -22.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.145 -22.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.145 -20.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.812 -19.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.812 -22.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.478 -22.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.478 -20.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.478 -17.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.812 -18.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.144 -18.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.144 -19.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.060 -20.720   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.561 -20.378   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.229 -18.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.922 -15.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.060 -17.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.561 -17.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.351 -16.281   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.338 -15.121   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.145 -18.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.478 -18.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.144 -21.300   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.568 -23.929   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.709 -24.174   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.146 -22.840   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.060 -22.260   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.400 -14.937   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.885 -16.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.771 -17.402   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.305 -17.264   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.192 -18.523   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.953 -15.867   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.814 -22.840   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.147 -23.610   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.147 -25.150   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.813 -25.920   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.480 -25.150   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.480 -23.610   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.146 -25.920   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.814 -27.460   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.481 -25.920   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -13.481 -22.840   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -16.148 -21.300   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -17.482 -20.530   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.816 -21.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.816 -22.840   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.482 -23.610   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.148 -22.840   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -14.815 -23.610   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -17.482 -25.150   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -20.149 -23.610   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -20.149 -20.530   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -17.482 -18.990   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      -0.144 -16.680   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   26   27                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   23                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14    7   24                                             
CONECT   11   12   13                                                       
CONECT   12    7   11                                                       
CONECT   13   11   19   14   57                                             
CONECT   14   10   15   13   25                                             
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   20                                                       
CONECT   18   19   22   30                                                  
CONECT   19   13   18   20                                                  
CONECT   20   17   21   19                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   18                                                       
CONECT   23    6                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    3   41                                                       
CONECT   29   15                                                            
CONECT   30   18                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   37   41                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   28   40   36                                                  
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   37   52                                                       
CONECT   46   47   51                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   45   51                                                       
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   13                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END
Download

3D PDB for HMDB0040653 (Mabioside C)

COMPND    HMDB0040653
HETATM    1  C1  UNL     1      -8.418  -2.630   3.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.609  -1.481   3.639  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.398  -1.757   4.465  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.968  -0.254   3.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.158   0.068   2.475  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.831   0.886   1.247  1.00  0.00           C  
HETATM    7  O1  UNL     1      -8.250   2.087   1.688  1.00  0.00           O  
HETATM    8  C7  UNL     1      -6.984   2.194   1.195  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.246   3.197   1.442  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.672   1.003   0.381  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.769   0.274   0.446  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.927  -1.033  -0.234  1.00  0.00           C  
HETATM   13  O3  UNL     1      -7.519  -0.821  -1.572  1.00  0.00           O  
HETATM   14  C11 UNL     1      -6.248  -0.514  -2.021  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.171  -0.550  -3.273  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.076  -0.176  -1.186  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.637  -1.476  -0.550  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.367   0.913  -0.247  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.239   0.940   0.785  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.899   0.739   0.162  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.920   1.068  -1.312  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.529   1.006  -1.935  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.582   1.780  -3.231  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.488   1.691  -1.098  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.355   0.736  -0.293  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.130  -0.136  -1.238  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.212   0.589  -1.709  1.00  0.00           O  
HETATM   28  C23 UNL     1       3.444   0.144  -1.262  1.00  0.00           C  
HETATM   29  O6  UNL     1       4.079   1.123  -0.503  1.00  0.00           O  
HETATM   30  C24 UNL     1       5.122   0.511   0.251  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.749   1.530   1.163  1.00  0.00           C  
HETATM   32  O7  UNL     1       6.654   1.262   2.028  1.00  0.00           O  
HETATM   33  C26 UNL     1       7.872   0.811   2.102  1.00  0.00           C  
HETATM   34  O8  UNL     1       7.826  -0.393   2.846  1.00  0.00           O  
HETATM   35  C27 UNL     1       9.011  -1.047   2.963  1.00  0.00           C  
HETATM   36  C28 UNL     1       9.571  -1.630   1.689  1.00  0.00           C  
HETATM   37  C29 UNL     1      10.020  -0.233   3.715  1.00  0.00           C  
HETATM   38  O9  UNL     1      10.280  -0.777   4.971  1.00  0.00           O  
HETATM   39  C30 UNL     1       9.610   1.188   3.912  1.00  0.00           C  
HETATM   40  O10 UNL     1      10.805   1.934   4.054  1.00  0.00           O  
HETATM   41  C31 UNL     1       8.850   1.783   2.788  1.00  0.00           C  
HETATM   42  O11 UNL     1       9.744   2.328   1.871  1.00  0.00           O  
HETATM   43  C32 UNL     1       6.141  -0.045  -0.696  1.00  0.00           C  
HETATM   44  O12 UNL     1       6.493  -1.359  -0.392  1.00  0.00           O  
HETATM   45  C33 UNL     1       5.734   0.103  -2.145  1.00  0.00           C  
HETATM   46  O13 UNL     1       6.110   1.384  -2.615  1.00  0.00           O  
HETATM   47  C34 UNL     1       4.317  -0.161  -2.442  1.00  0.00           C  
HETATM   48  O14 UNL     1       4.073  -1.436  -2.960  1.00  0.00           O  
HETATM   49  C35 UNL     1       0.285  -0.716  -2.358  1.00  0.00           C  
HETATM   50  C36 UNL     1       0.782  -0.385  -3.709  1.00  0.00           C  
HETATM   51  C37 UNL     1       0.393  -2.247  -2.217  1.00  0.00           C  
HETATM   52  C38 UNL     1      -1.166  -0.422  -2.073  1.00  0.00           C  
HETATM   53  C39 UNL     1      -2.109  -1.225  -2.920  1.00  0.00           C  
HETATM   54  C40 UNL     1      -3.490  -0.744  -2.995  1.00  0.00           C  
HETATM   55  C41 UNL     1      -3.948   0.361  -2.110  1.00  0.00           C  
HETATM   56  C42 UNL     1      -4.663   1.385  -2.981  1.00  0.00           C  
HETATM   57  H1  UNL     1      -9.497  -2.485   3.508  1.00  0.00           H  
HETATM   58  H2  UNL     1      -8.098  -3.580   3.690  1.00  0.00           H  
HETATM   59  H3  UNL     1      -8.431  -2.784   2.117  1.00  0.00           H  
HETATM   60  H4  UNL     1      -5.704  -0.918   4.514  1.00  0.00           H  
HETATM   61  H5  UNL     1      -6.692  -2.042   5.495  1.00  0.00           H  
HETATM   62  H6  UNL     1      -5.868  -2.613   3.960  1.00  0.00           H  
HETATM   63  H7  UNL     1      -7.365   0.608   3.622  1.00  0.00           H  
HETATM   64  H8  UNL     1      -9.594  -0.927   2.160  1.00  0.00           H  
HETATM   65  H9  UNL     1      -9.975   0.536   3.068  1.00  0.00           H  
HETATM   66  H10 UNL     1      -9.768   1.058   0.670  1.00  0.00           H  
HETATM   67  H11 UNL     1      -7.331  -1.774   0.291  1.00  0.00           H  
HETATM   68  H12 UNL     1      -8.976  -1.385  -0.268  1.00  0.00           H  
HETATM   69  H13 UNL     1      -5.309  -2.341  -0.821  1.00  0.00           H  
HETATM   70  H14 UNL     1      -3.645  -1.830  -0.888  1.00  0.00           H  
HETATM   71  H15 UNL     1      -4.620  -1.452   0.555  1.00  0.00           H  
HETATM   72  H16 UNL     1      -5.222   1.904  -0.783  1.00  0.00           H  
HETATM   73  H17 UNL     1      -4.425   0.248   1.634  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.307   1.963   1.265  1.00  0.00           H  
HETATM   75  H19 UNL     1      -2.523  -0.232   0.443  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.211   1.476   0.650  1.00  0.00           H  
HETATM   77  H21 UNL     1      -3.136   2.185  -1.320  1.00  0.00           H  
HETATM   78  H22 UNL     1      -0.540   1.881  -3.655  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.803   2.849  -2.931  1.00  0.00           H  
HETATM   80  H24 UNL     1      -2.241   1.378  -3.983  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.269   2.235  -1.748  1.00  0.00           H  
HETATM   82  H26 UNL     1      -0.902   2.534  -0.472  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.169   0.201   0.493  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.119   1.374   0.232  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.580  -0.941  -0.585  1.00  0.00           H  
HETATM   86  H30 UNL     1       3.281  -0.727  -0.601  1.00  0.00           H  
HETATM   87  H31 UNL     1       4.636  -0.330   0.771  1.00  0.00           H  
HETATM   88  H32 UNL     1       5.955   2.489   0.527  1.00  0.00           H  
HETATM   89  H33 UNL     1       4.831   1.946   1.743  1.00  0.00           H  
HETATM   90  H34 UNL     1       8.413   0.522   1.180  1.00  0.00           H  
HETATM   91  H35 UNL     1       8.783  -1.950   3.610  1.00  0.00           H  
HETATM   92  H36 UNL     1      10.570  -1.127   1.524  1.00  0.00           H  
HETATM   93  H37 UNL     1       9.849  -2.715   1.805  1.00  0.00           H  
HETATM   94  H38 UNL     1       8.921  -1.562   0.820  1.00  0.00           H  
HETATM   95  H39 UNL     1      11.000  -0.317   3.157  1.00  0.00           H  
HETATM   96  H40 UNL     1       9.421  -0.761   5.474  1.00  0.00           H  
HETATM   97  H41 UNL     1       9.064   1.358   4.871  1.00  0.00           H  
HETATM   98  H42 UNL     1      11.485   1.666   3.390  1.00  0.00           H  
HETATM   99  H43 UNL     1       8.273   2.656   3.203  1.00  0.00           H  
HETATM  100  H44 UNL     1      10.012   1.695   1.155  1.00  0.00           H  
HETATM  101  H45 UNL     1       7.067   0.563  -0.610  1.00  0.00           H  
HETATM  102  H46 UNL     1       6.789  -1.856  -1.186  1.00  0.00           H  
HETATM  103  H47 UNL     1       6.354  -0.602  -2.745  1.00  0.00           H  
HETATM  104  H48 UNL     1       5.481   1.683  -3.326  1.00  0.00           H  
HETATM  105  H49 UNL     1       3.961   0.543  -3.264  1.00  0.00           H  
HETATM  106  H50 UNL     1       4.037  -1.425  -3.949  1.00  0.00           H  
HETATM  107  H51 UNL     1       1.434   0.538  -3.752  1.00  0.00           H  
HETATM  108  H52 UNL     1       1.496  -1.185  -4.079  1.00  0.00           H  
HETATM  109  H53 UNL     1       0.044  -0.275  -4.500  1.00  0.00           H  
HETATM  110  H54 UNL     1       1.432  -2.495  -1.966  1.00  0.00           H  
HETATM  111  H55 UNL     1      -0.259  -2.597  -1.364  1.00  0.00           H  
HETATM  112  H56 UNL     1      -0.003  -2.705  -3.128  1.00  0.00           H  
HETATM  113  H57 UNL     1      -1.288  -0.855  -1.027  1.00  0.00           H  
HETATM  114  H58 UNL     1      -2.024  -2.304  -2.580  1.00  0.00           H  
HETATM  115  H59 UNL     1      -1.625  -1.288  -3.943  1.00  0.00           H  
HETATM  116  H60 UNL     1      -3.715  -0.508  -4.084  1.00  0.00           H  
HETATM  117  H61 UNL     1      -4.162  -1.648  -2.840  1.00  0.00           H  
HETATM  118  H62 UNL     1      -4.141   2.387  -2.937  1.00  0.00           H  
HETATM  119  H63 UNL     1      -4.684   1.070  -4.055  1.00  0.00           H  
HETATM  120  H64 UNL     1      -5.687   1.614  -2.704  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4    4
CONECT    3   60   61   62
CONECT    4    5   63
CONECT    5    6   64   65
CONECT    6    7   11   66
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12
CONECT   12   13   67   68
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   18   55
CONECT   17   69   70   71
CONECT   18   19   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   55   77
CONECT   22   23   24   52
CONECT   23   78   79   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   49   85
CONECT   27   28
CONECT   28   29   47   86
CONECT   29   30
CONECT   30   31   43   87
CONECT   31   32   88   89
CONECT   32   33
CONECT   33   34   41   90
CONECT   34   35
CONECT   35   36   37   91
CONECT   36   92   93   94
CONECT   37   38   39   95
CONECT   38   96
CONECT   39   40   41   97
CONECT   40   98
CONECT   41   42   99
CONECT   42  100
CONECT   43   44   45  101
CONECT   44  102
CONECT   45   46   47  103
CONECT   46  104
CONECT   47   48  105
CONECT   48  106
CONECT   49   50   51   52
CONECT   50  107  108  109
CONECT   51  110  111  112
CONECT   52   53  113
CONECT   53   54  114  115
CONECT   54   55  116  117
CONECT   55   56
CONECT   56  118  119  120
END
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SMILES for HMDB0040653 (Mabioside C)

[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C
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INCHI for HMDB0040653 (Mabioside C)

InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC42H64O14
Average Molecular Weight792.9492
Monoisotopic Molecular Weight792.429606756
IUPAC Name(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione
Traditional Name(1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione
CAS Registry Number156980-54-0
SMILES
[H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C
InChI Identifier
InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1
InChI KeyMRRXLUATSGZGMZ-BDLJIMIMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpene lactone
  • Diterpenoid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Oxane
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020448
KNApSAcK IDNot Available
Chemspider ID35014993
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752887
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.